precursor

Showing entry for Vitexin

Identification

PhytoHub ID
PHUB000912
Name
Vitexin
Systematic Name
Not Available
Synonyms
  • Apigenin 8-C-glucoside
CAS Number
Not Available
Average Mass
432.381
Monoisotopic Mass
432.105646844
Chemical Formula
C21H20O10
IUPAC Name
5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-4H-chromen-4-one
InChI Key
CWHSNVYWYFOEQJ-XOOUWMDMSA-N
InChI Identifier
InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
SMILES
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=C2OC(=CC(=O)C2=C(O)C=C1O)C1=CC=C(O)C=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
1.73e+00 g/l
LogS (ALOGPS)
-2.40
LogP (ALOGPS)
0.36
Hydrogen Acceptors
10
Hydrogen Donors
7
Rotatable Bond Count
3
Polar Surface Area
177.14
Refractivity
106.03219999999999
Polarizability
41.51851326617695
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-2.9791926292654134
pKa (strongest acidic)
6.172757071352738
Number of Rings
4
Rule of Five
No
Bioavailability
Yes
Ghose Filter
Yes
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
Polyphenols
Class
Flavonoids
Sub-class
Flavones

Spectra from Phytohub

Spectrum TypeInstrument TypeIon ModeCollision Energy LevelViewPeaks

Food Sources

No food source information available

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

Food PhytochemicalMetaboliteSpeciesBiofluidsOriginTMaxCMaxUrinary ExcretionFormulaMonoisotopic mass
Vitexin Vitexinratplasmaunchanged<1h20-50 nmol/LNo dataC21H20O10432.105646844 Publications

Inter-Individual Variations in Metabolism

Food PhytochemicalMetaboliteEffectValue
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